62445
 OpenBabel05082101303D

 32 31  0  0  1  0  0  0  0  0999 V2000
   -0.0445    1.5061   -0.0691 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6843    1.0575   -1.5285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9958    0.1186    0.4137 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1144   -0.7697   -0.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1118    0.7607   -0.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2992   -0.8411    0.8501 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9341    0.6514    0.8576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6184    1.1995    1.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5975   -1.9251   -1.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2156    1.0946   -0.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0571   -1.7204    0.6851 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2920   -1.1320   -0.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3749   -0.4933    1.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7069   -1.1839    0.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7982   -0.1635   -0.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7011    1.4616   -1.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7127    0.0083   -1.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7794   -1.0812    1.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8288    1.2758    0.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3061    0.8648    1.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2517    1.8775    0.7224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8468    1.7975    1.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2372    0.7490    2.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1392   -1.5760   -1.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8638   -2.5202   -0.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4270   -2.5850   -1.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5429   -1.5509   -0.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3443   -2.7781    0.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3686   -1.5645    1.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8288   -1.1033   -1.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1296   -0.4268   -0.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7094   -2.1380   -0.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  1  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 18  1  0  0  0  0
  7 10  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
62445

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
146
115
319
235
291
163
288
72
106
177
278
33
205
324
141
236
81
201
14
127
15
307
124
110
272
49
172
311
184
90
238
78
154
289
282
253
113
121
158
281
191
218
247
295
87
18
257
130
300
256
133
32
317
11
86
287
45
170
42
294
169
270
180
148
314
268
43
283
125
215
190
147
152
194
149
309
76
241
265
7
284
245
248
109
230
308
59
262
36
254
188
304
93
274
67
227
209
139
176
54
264
143
322
142
296
80
112
91
167
279
320
47
303
75
145
123
202
174
173
293
189
321
137
213
66
316
64
55
263
138
286
114
132
179
41
249
107
234
63
129
297
198
277
16
56
233
118
111
276
6
52
243
261
318
97
302
70
271
5
96
31
203
306
258
157
298
186
27
168
88
73
187
290
325
117
39
267
150
122
48
155
204
220
83
37
19
305
156
62
23
195
17
151
225
273
244
74
162
24
251
134
20
214
161
269
260
40
210
285
182
275
181
104
84
126
68
310
9
153
140
136
108
313
29
171
131
159
44
242
22
25
200
71
280
199
239
95
299
10
119
164
13
228
135
30
301
92
229
222
46
69
3
165
193
144
116
178
12
53
166
57
252
101
211
216
183
196
175
315
120
21
94
34
217
2
51
98
232
65
221
212
250
85
292
79
100
89
50
226
266
197
219
207
160
105
224
26
35
102
192
128
77
103
312
259
323
246
82
237
208
28
60
58
99
61
231
38
240
206
255
4
185
8
223

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
10 0.66
2 -0.57
5 0.28
7 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 8 hydrophobe
1 9 hydrophobe
3 6 11 12 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0000F3ED00000073

>  <PUBCHEM_MMFF94_ENERGY>
22.3611

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
124424 183 15912761653329289826
12932764 1 18340216270861740689
14128692 85 18335703819211392324
14251711 518 18044927970488811603
15775835 57 18413674620911090601
16945 1 18123456199119527488
20201158 50 17748821895499610611
20361792 2 17894628128121729444
20711985 344 16806992243775262189
22445834 79 18411981321649519291
22713034 7 18189064246964451219
232386 152 18272652359012578559
23402539 116 17895473610384261322
23532345 11 18059280016035461323
23552423 10 18186801383172527981
23598291 2 18335436650734185501
23598294 1 17988100966532811241
449060 23 18339084770322585142

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
5.24
1.94
1.22
0.58
0.52
-0.07
1.78
0.26
0.44
-0.14
-0.03
-0.18
-1.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
433.636

>  <PUBCHEM_SHAPE_VOLUME>
149.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
